trinitro-1,2,3-triazine

• ChemBase ID: 130021
• Molecular Formular: C3N6O6
• Molecular Mass: 216.0687
• Monoisotopic Mass: 215.98793175
• SMILES: O=[N+]([O-])c1nnnc(c1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(nnnc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C3N6O6/c10-7(11)1-2(8(12)13)4-6-5-3(1)9(14)15
• InChIKey: QHHATGLDAJAQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trinitro-1,2,3-triazine
• IUPAC Traditional name: trinitrotriazine
• Synonyms: Trinitrotriazine

Database IDs

• CAS Number: 140218-59-3
• PubChem SID: 162224306
• PubChem CID: 20568664
• Chemspider ID: 15188373
• Wikipedia Title: Trinitrotriazine

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 0.097834446
• LogD (pH = 7.4): 0.097834446
• Log P: 0.097834446
• Molar Refractivity: 46.2288 cm^3
• Polarizability: 14.205023 Å^3
• Polar Surface Area: 176.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true